DyEr2As3

Alexandria ALEX

Alex-ID: agm005654753 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

DyEr2As3

Alex-ID

agm005654753

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

145.61

Å³

晶胞参数 a

4.0971

晶胞参数 b

5.7882

晶胞参数 c

7.0902

α 角

114.09

β 角

106.79

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

DyEr2As3

1.00 · 16.7%

2.00 · 33.3%

3.00 · 50.0%

能量与稳定性

凸包上方能量

0.0035

eV/atom

形成能

-1.5253

eV/atom

校正后总能量

-36.8298

原始总能量

-36.8298

电子结构

间接带隙

0.0000

直接带隙

0.2374

费米能级态密度

0.8793

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

DyEr2As3

计算时间

2023-08-07 04:29:58.054474

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654753).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005654753
data_agm005654753
_cell_length_a     4.09709
_cell_length_b     5.78824
_cell_length_c     7.09021
_cell_angle_alpha  114.09090
_cell_angle_beta   106.79366
_cell_angle_gamma  90.00000
_cell_volume       145.60788
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.66646 0.16646 0.33292 1.00000
  Er2 Er 0.33354 0.83354 0.66708 1.00000
  As1 As 0.33212 0.33212 0.66425 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.66788 0.66788 0.33575 1.00000

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